methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 390560
• Molecular Formular: C23H30N2O6S2
• Molecular Mass: 494.6241
• Monoisotopic Mass: 494.15452869
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(CC2)Cc1ccc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H30N2O6S2/c1-15(2)12-24(3)33(28,29)23-20(22(27)31-5)18-10-11-25(14-19(18)32-23)13-16-6-8-17(9-7-16)21(26)30-4/h6-9,15H,10-14H2,1-5H3
• InChIKey: JYPLDVXAYLZEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[4-(methoxycarbonyl)phenyl]methyl}-2-[methyl(2-methylpropyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[isobutyl(methyl)amino]sulfonyl}-6-[4-(methoxycarbonyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6909282
• LogD (pH = 7.4): 4.0551844
• Log P: 4.0625215
• Molar Refractivity: 128.3188 cm^3
• Polarizability: 50.093197 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.97
• LOG S: -3.42
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6